Information card for entry 7112838

Structure parameters

• Formula: C38 H95 Cl Co O24 Ti7
• Calculated formula: C38 H95 Cl Co O24 Ti7
• SMILES: [Co]12(Cl)[O]([Ti]345([O](CC)[Ti]67([O](CC)[Ti]89([O](CC)[Ti]%10%11([O](CC)[Ti]%12%13([O](CC)[Ti]%14(O[Ti]([O]56)([O]78%10)([O]3%12%14)([O]%11%13)[O]9CC)([O]4CC)(OCC)[O]1CC)(OCC)[O]2CC)(OCC)OCC)(OCC)OCC)(OCC)OCC)OCC)CC
• Title of publication: Heterometallic cobalt(II)-titanium(IV) oxo cages; key building blocks for hybrid materials.
• Authors of publication: Eslava, Salvador; Hengesbach, Frank; McPartlin, Mary; Wright, Dominic S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 26
• Pages of publication: 4701 - 4703
• a: 12.0624 ± 0.0001 Å
• b: 13.6868 ± 0.0001 Å
• c: 20.1758 ± 0.0003 Å
• α: 77.1 ± 0.001°
• β: 87.298 ± 0.001°
• γ: 72.081 ± 0.001°
• Cell volume: 3088.54 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No